11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene

C52H31BN2S2 — CID 171740462

About 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene

11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene (PubChem CID 171740462) has the molecular formula C52H31BN2S2 and a molecular weight of 758.78 g/mol. Its IUPAC name is 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene.

Molecular Properties

• Compound Name: 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene
• PubChem CID: 171740462
• Molecular Formula: C52H31BN2S2
• Molecular Weight: 758.78 g/mol
• Exact Mass: 758.20
• IUPAC Name: 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene
• SMILES: c1ccc(N2c3cccc4c3B(c3sc5ccccc5c32)c2sc3ccccc3c2N4c2ccc(-c3cccc4c5ccccc5c5ccccc5c34)cc2)cc1
• InChI: InChI=1S/C52H31BN2S2/c1-2-14-33(15-3-1)54-43-24-13-25-44-48(43)53(51-49(54)41-20-8-10-26-45(41)56-51)52-50(42-21-9-11-27-46(42)57-52)55(44)34-30-28-32(29-31-34)35-22-12-23-40-38-17-5-4-16-36(38)37-18-6-7-19-39(37)47(35)40/h1-31H
• InChIKey: SHHBKEXQVGOJEX-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.78
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene?

The IUPAC name of 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene (CID 171740462) is 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene.

What is the SMILES notation for 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene?

The canonical SMILES for 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene is c1ccc(N2c3cccc4c3B(c3sc5ccccc5c32)c2sc3ccccc3c2N4c2ccc(-c3cccc4c5ccccc5c5ccccc5c34)cc2)cc1.

What is the InChIKey of 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene?

The InChIKey is SHHBKEXQVGOJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31BN2S2/c1-2-14-33(15-3-1)54-43-24-13-25-44-48(43)53(51-49(54)41-20-8-10-26-45(41)56-51)52-50(42-21-9-11-27-46(42)57-52)55(44)34-30-28-32(29-31-34)35-22-12-23-40-38-17-5-4-16-36(38)37-18-6-7-19-39(37)47(35)40/h1-31H.

What are the key properties of 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene?

11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene has a molecular weight of 758.78 g/mol, XLogP of 13.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-17-(4-triphenylen-1-ylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12(27),13,15,18(26),19,21,23-undecaene is sourced from PubChem (CID 171740462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).